(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37Cl2N3O4S — CID 125089788

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H37Cl2N3O4S/c37-29-18-16-28(17-19-29)25-40(34(24-27-10-4-1-5-11-27)36(43)39-31-12-6-2-7-13-31)35(42)26-41(32-14-8-3-9-15-32)46(44,45)33-22-20-30(38)21-23-33/h1,3-5,8-11,14-23,31,34H,2,6-7,12-13,24-26H2,(H,39,43)/t34-/m1/s1
InChIKeyYGJOODQJWMKHMF-UUWRZZSWSA-N
MW678.68 g/mol
LogP7.28
Rot. Bonds12

About (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125089788) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125089788
Molecular FormulaC36H37Cl2N3O4S
Molecular Weight678.68 g/mol
Exact Mass677.19
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H37Cl2N3O4S/c37-29-18-16-28(17-19-29)25-40(34(24-27-10-4-1-5-11-27)36(43)39-31-12-6-2-7-13-31)35(42)26-41(32-14-8-3-9-15-32)46(44,45)33-22-20-30(38)21-23-33/h1,3-5,8-11,14-23,31,34H,2,6-7,12-13,24-26H2,(H,39,43)/t34-/m1/s1
InChIKeyYGJOODQJWMKHMF-UUWRZZSWSA-N
XLogP7.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603198
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093266
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601457
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535731
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177606
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514491
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525361
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177595
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125089788) is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is YGJOODQJWMKHMF-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c37-29-18-16-28(17-19-29)25-40(34(24-27-10-4-1-5-11-27)36(43)39-31-12-6-2-7-13-31)35(42)26-41(32-14-8-3-9-15-32)46(44,45)33-22-20-30(38)21-23-33/h1,3-5,8-11,14-23,31,34H,2,6-7,12-13,24-26H2,(H,39,43)/t34-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 678.68 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125089788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).